[4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium

C41H32F3N6O5+ — CID 123976087

About [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium

[4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium (PubChem CID 123976087) has the molecular formula C41H32F3N6O5+ and a molecular weight of 745.74 g/mol. Its IUPAC name is [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium
• PubChem CID: 123976087
• Molecular Formula: C41H32F3N6O5+
• Molecular Weight: 745.74 g/mol
• Exact Mass: 745.24
• IUPAC Name: [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium
• SMILES: C#[N+]C1CCc2c(-c3noc(-c4ccc(OCCc5ccc(-c6noc(-c7ccc(OCC)c(C(F)(F)F)c7)n6)c6c5C(O)CC6)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C41H32F3N6O5/c1-3-52-35-16-9-24(20-31(35)41(42,43)44)40-48-38(50-55-40)30-10-7-22(36-28(30)12-14-33(36)51)17-18-53-34-15-8-23(19-25(34)21-45)39-47-37(49-54-39)29-6-4-5-27-26(29)11-13-32(27)46-2/h2,4-10,15-16,19-20,32-33,51H,3,11-14,17-18H2,1H3/q+1
• InChIKey: FXPXBMAEWQXEFO-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 144.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.74
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium?

The IUPAC name of [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium (CID 123976087) is [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium.

What is the SMILES notation for [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium?

The canonical SMILES for [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium is C#[N+]C1CCc2c(-c3noc(-c4ccc(OCCc5ccc(-c6noc(-c7ccc(OCC)c(C(F)(F)F)c7)n6)c6c5C(O)CC6)c(C#N)c4)n3)cccc21.

What is the InChIKey of [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium?

The InChIKey is FXPXBMAEWQXEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F3N6O5/c1-3-52-35-16-9-24(20-31(35)41(42,43)44)40-48-38(50-55-40)30-10-7-22(36-28(30)12-14-33(36)51)17-18-53-34-15-8-23(19-25(34)21-45)39-47-37(49-54-39)29-6-4-5-27-26(29)11-13-32(27)46-2/h2,4-10,15-16,19-20,32-33,51H,3,11-14,17-18H2,1H3/q+1.

What are the key properties of [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium?

[4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium has a molecular weight of 745.74 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3-cyano-4-[2-[7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-methylidyneazanium is sourced from PubChem (CID 123976087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).